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IFLAB-ZINC03866377

 MMsINC code: MMs02005923
Type: Ionized
Formula: C20H21N2O5S-
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)NC(Cc1ccccc1)C(=O)[O-]
InChI:   InChI=1/C20H22N2O5S/c23-19(21-18(20(24)25)14-15-6-2-1-3-7-15)16-8-10-17(11-9-16)28(26,27)22-12-4-5-13-22/h1-3,6-11,18H,4-5,12-14H2,(H,21,23)(H,24,25)/p-1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.463 g/mol  logS: -4.08261  SlogP: 0.56207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122322  Sterimol/B1: 2.43332  Sterimol/B2: 4.01655  Sterimol/B3: 4.03699
  Sterimol/B4: 8.69741  Sterimol/L: 15.209 
 
 Surface and Volume Properties
  Accessible surface: 629.554  Positive charged surface: 353.623  Negative charged surface: 275.931  Volume: 364.125
  Hydrophobic surface: 452.482  Hydrophilic surface: 177.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02005922
IFLAB-ZINC03866377